SCHEMBL2299538

SCHEMBL2299538

CC(Oc1nn2c(-c3ccccc3)nnc2cc1-c1ccc(Cl)s1)c1nc[nH]n1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABRG2 P18507 10/20 0.41
GABRB3 P28472 10/20 0.41
GABRA3 P34903 10/20 0.41
GABRA1 P14867 9/20 0.41
GABRA2 P47869 9/20 0.41
GABRA5 P31644 4/20 0.36
BRD4 O60885 1/20 0.35
ADORA3 P0DMS8 1/20 0.35
ADORA2A P29274 1/20 0.35
ADORA2B P29275 1/20 0.35
ADORA1 P30542 1/20 0.35
CREBBP Q92793 1/20 0.35
HPGD P15428 4/20 0.33
KDM4E B2RXH2 3/20 0.33
HSD17B10 Q99714 3/20 0.33
STAT3 P40763 1/20 0.33
PIM1 P11309 2/20 0.32
JAK2 O60674 1/20 0.32
CDK2 P24941 1/20 0.32
MAPKAPK2 P49137 1/20 0.32

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL339264 0.87 GABRA1 (0.51) GABRG2GABRB3GABRA3GABRA1GABRA2
SCHEMBL341807 0.86 GABRG2 (0.41) GABRG2GABRB3GABRA3GABRA1GABRA2
SCHEMBL340270 0.85 GABRA1 (0.43) GABRG2GABRB3GABRA3GABRA1GABRA2
SCHEMBL341136 0.84 GABRA1 (0.43) GABRG2GABRB3GABRA3GABRA1GABRA2
SCHEMBL341314 0.83 GABRA1 (0.48) GABRG2GABRB3GABRA3GABRA1GABRA2
SCHEMBL341616 0.83 GABRA1 (0.49) GABRG2GABRB3GABRA3GABRA1GABRA2
SCHEMBL340362 0.82 GABRA1 (0.43) GABRG2GABRB3GABRA3GABRA1GABRA2
SCHEMBL340870 0.82 GABRA1 (0.46) GABRG2GABRB3GABRA3GABRA1GABRA2
SCHEMBL6990798 0.81 GABRA1 (0.42) GABRG2GABRB3GABRA3GABRA1GABRA2
SCHEMBL341771 0.81 GABRA1 (0.46) GABRG2GABRB3GABRA3GABRA1GABRA2

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 25 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0915875-B1 SUBSTITUTED TRIAZOLO-PYRIDAZINE DERIVATIVES AS LIGANDS FOR GABA RECEPTORS MERCK SHARP & DOHME (GB) 2003-04-09 EP claimed
US-6174886-B1 TREATMENT AND/OR PREVENTION OF PSYCHOTIC DISORDERS INCLUDING SCHIZOPHRENIA WITH REDUCED SEDATION; SELECTIVE LIGANDS FOR GAMMA-AMINOBUTYRIC ACID A RECEPTORS, IN PARTICULAR HAVING HIGH AFFINITY FOR THE ALPHA2 AND/OR ALPHA3 SUBUNIT MERCK SHARP & DOHME LTD. (GB) 2001-01-16 US claimed
US-6063783-A Analgesic use of triazolo-pyridazine derivatives MERCK SHARP & DOHME LTD. (GB) 2000-05-16 US claimed
US-6046196-A Antispastic use of triazolo-pyridazine derivatives MERCK SHARP & DOHME LTD. (GB) 2000-04-04 US claimed
WO-1999025353-A1 THERAPEUTIC USES OF TRIAZOLO-PYRIDAZINE DERIVATIVES MERCK SHARP & DOHME LIMITED (GB) 1999-05-27 WO claimed
EP-0915875-A2 SUBSTITUTED TRIAZOLO-PYRIDAZINE DERIVATIVES AS LIGANDS FOR GABA RECEPTORS MERCK SHARP & DOHME LTD. (GB) 1999-05-19 EP claimed
WO-1998004559-A2 SUBSTITUTED TRIAZOLO-PYRIDAZINE DERIVATIVES AS LIGANDS FOR GABA RECEPTORS MERCK SHARP & DOHME LIMITED (GB) 1998-02-05 WO claimed
US-20120122874-A1 COMBINATION OF A SEDATIVE AND A NEUROTRANSMITTER MODULATOR, AND METHODS FOR TREATING DEPRESSION Sunovion Inc. (US) 2012-05-17 US disclosed
EP-2343073-A2 Combination of a sedative and a neurotransmitter modulator, and methods for improving sleep quality and treating depression Sepracor Inc. (US) 2011-07-13 EP disclosed
EP-1691811-A1 COMBINATION OF A SEDATIVE AND A NEUROTRANSMITTER MODULATOR, AND METHODS FOR IMPROVING SLEEP QUALITY AND TREATING DEPRESSION Sepracor, Inc. (US) 2006-08-23 EP disclosed
US-20050215521-A1 Modafinil combination therapy for improving sleep quality SEPRACOR INC. 2005-09-29 US disclosed
US-20050176680-A1 Eszopiclone stimulates GABA receptors, and serotonin reuptake inhibitor (citalopram), norepinephrine reuptake inhibitor (desipramine), 5-HT2A modulator, or dopamine reuptake inhibitor (amineptine) SEPRACOR, INC. (US) 2005-08-11 US disclosed
US-20050164987-A1 Melatonin combination therapy for improving sleep quality SEPRACOR INC. 2005-07-28 US disclosed
US-6174886-B1 TREATMENT AND/OR PREVENTION OF PSYCHOTIC DISORDERS INCLUDING SCHIZOPHRENIA WITH REDUCED SEDATION; SELECTIVE LIGANDS FOR GAMMA-AMINOBUTYRIC ACID A RECEPTORS, IN PARTICULAR HAVING HIGH AFFINITY FOR THE ALPHA2 AND/OR ALPHA3 SUBUNIT MERCK SHARP & DOHME LTD. (GB) 2001-01-16 US disclosed
EP-1047427-A1 COMBINATION OF A GABA-A ALPHA 2/3 AGONIST AND A SELECTIVE SEROTONIN REUPTAKE INHIBITOR MERCK SHARP & DOHME LTD. (GB) 2000-11-02 EP disclosed
US-6110915-A Antiemetic use of triazolo-pyridazine derivatives MERCK & CO., INC. (US) 2000-08-29 US disclosed
US-6107296-A Neuroprotective use of triazolo-pyridazine derivatives MERCK SHARP & DOHME, LTD. (GB) 2000-08-22 US disclosed
US-6063783-A Analgesic use of triazolo-pyridazine derivatives MERCK SHARP & DOHME LTD. (GB) 2000-05-16 US disclosed
US-6046196-A Antispastic use of triazolo-pyridazine derivatives MERCK SHARP & DOHME LTD. (GB) 2000-04-04 US disclosed
WO-1999037303-A1 COMBINATION OF A GABA-A ALPHA 2/3 AGONIST AND A SELECTIVE SEROTONIN REUPTAKE INHIBITOR MERCK SHARP & DOHME LIMITED (GB) 1999-07-29 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20050176680-A1 Eszopiclone stimulates GABA receptors, and serotonin reuptake inhibitor (citalopram), norepinephrine reuptake inhibitor (desipramine), 5-HT2A modulator, or dopamine reuptake inhibitor (amineptine) HTR2A, HTR2C, HTR5A GABRG2 167/4885GABRB3 133/4885GABRA3 89/4885
US-20120122874-A1 COMBINATION OF A SEDATIVE AND A NEUROTRANSMITTER MODULATOR, AND METHODS FOR TREATING DEPRESSION HTR2A, HTR5A, HTR2C GABRG2 97/4885GABRB3 85/4885GABRA3 55/4885
US-20050164987-A1 Melatonin combination therapy for improving sleep quality MTNR1A, MTNR1B, CRY1 GABRG2 509/4885GABRB3 578/4885GABRA3 109/4885
US-20050215521-A1 Modafinil combination therapy for improving sleep quality HCRTR2, HCRTR1, MTNR1A GABRG2 478/4885GABRB3 386/4885GABRA3 111/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.